5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 627353
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c(C(=O)NCCN2CC(c3ccccc3)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-17(15-16(18(24)25)21-12-20-15)19-8-10-22-9-4-7-14(11-22)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: QIPOBYYQRWLFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[2-(3-phenylpiperidin-1-yl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1825297
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4750273
• LogD (pH = 7.4): -1.5080794
• Log P: -1.4691586
• Molar Refractivity: 94.4773 cm^3
• Polarizability: 35.552753 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.84
• LOG S: -3.27
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6